2-{[(azepane-1-sulfonyl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 596897
• Molecular Formular: C17H30N6O3S
• Molecular Mass: 398.5235
• Monoisotopic Mass: 398.21000985
• SMILES: S(=O)(=O)(N1CCCCCC1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)N1CCCCCC1)N(C)C
• InChI: InChI=1S/C17H30N6O3S/c1-20(2)17(24)21-8-7-11-23-16(14-21)12-15(19-23)13-18-27(25,26)22-9-5-3-4-6-10-22/h12,18H,3-11,13-14H2,1-2H3
• InChIKey: YIFNDLLWSZNGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(azepane-1-sulfonyl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(azepane-1-sulfonyl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(azepan-1-ylsulfonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.854783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7010467
• LogD (pH = 7.4): -0.70235026
• Log P: -0.70100224
• Molar Refractivity: 115.3264 cm^3
• Polarizability: 40.7061 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -3.28
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 2